Vibrational Frequencies calculated at B3PW91/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3536 |
3406 |
0.07 |
|
|
|
| 2 |
A |
3107 |
2992 |
2.96 |
|
|
|
| 3 |
A |
3060 |
2947 |
4.70 |
|
|
|
| 4 |
A |
2979 |
2869 |
128.41 |
|
|
|
| 5 |
A |
1551 |
1494 |
1.66 |
|
|
|
| 6 |
A |
1512 |
1456 |
1.15 |
|
|
|
| 7 |
A |
1482 |
1428 |
0.08 |
|
|
|
| 8 |
A |
1441 |
1388 |
0.05 |
|
|
|
| 9 |
A |
1262 |
1215 |
11.72 |
|
|
|
| 10 |
A |
1147 |
1104 |
1.30 |
|
|
|
| 11 |
A |
1134 |
1092 |
0.08 |
|
|
|
| 12 |
A |
939 |
904 |
12.96 |
|
|
|
| 13 |
A |
726 |
699 |
157.80 |
|
|
|
| 14 |
A |
338 |
326 |
9.86 |
|
|
|
| 15 |
A |
294 |
283 |
0.51 |
|
|
|
| 16 |
A |
183 |
176 |
0.30 |
|
|
|
| 17 |
B |
3554 |
3423 |
1.56 |
|
|
|
| 18 |
B |
3107 |
2992 |
55.82 |
|
|
|
| 19 |
B |
3061 |
2948 |
75.22 |
|
|
|
| 20 |
B |
2964 |
2855 |
11.02 |
|
|
|
| 21 |
B |
1517 |
1461 |
12.56 |
|
|
|
| 22 |
B |
1475 |
1420 |
17.33 |
|
|
|
| 23 |
B |
1458 |
1404 |
0.94 |
|
|
|
| 24 |
B |
1427 |
1374 |
0.64 |
|
|
|
| 25 |
B |
1172 |
1128 |
5.28 |
|
|
|
| 26 |
B |
1129 |
1087 |
13.99 |
|
|
|
| 27 |
B |
1025 |
987 |
0.09 |
|
|
|
| 28 |
B |
743 |
716 |
37.44 |
|
|
|
| 29 |
B |
506 |
488 |
3.04 |
|
|
|
| 30 |
B |
217 |
209 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24022.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 23136.2 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.331 |
|
|
|
| 2 |
N |
-0.331 |
|
|
|
| 3 |
C |
-0.223 |
|
|
|
| 4 |
C |
-0.223 |
|
|
|
| 5 |
H |
0.211 |
|
|
|
| 6 |
H |
0.211 |
|
|
|
| 7 |
H |
0.122 |
|
|
|
| 8 |
H |
0.103 |
|
|
|
| 9 |
H |
0.118 |
|
|
|
| 10 |
H |
0.122 |
|
|
|
| 11 |
H |
0.103 |
|
|
|
| 12 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.454 |
1.454 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.829 |
-1.762 |
0.000 |
| y |
-1.762 |
-25.751 |
0.000 |
| z |
0.000 |
0.000 |
-29.428 |
|
| Traceless |
| | x | y | z |
| x |
3.761 |
-1.762 |
0.000 |
| y |
-1.762 |
0.878 |
0.000 |
| z |
0.000 |
0.000 |
-4.638 |
|
| Polar |
| 3z2-r2 | -9.277 |
| x2-y2 | 1.922 |
| xy | -1.762 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.424 |
-0.171 |
0.000 |
| y |
-0.171 |
6.940 |
0.000 |
| z |
0.000 |
0.000 |
5.526 |
<r2> (average value of r
2) Å
2
| <r2> |
91.749 |
| (<r2>)1/2 |
9.579 |